[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

C29H28BrN3O2 — CID 77147673

IUPAC[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(-c2ccc(-c3nc4ccc(Br)cc4n3CC3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-35-25-11-8-21(9-12-25)20-2-4-22(5-3-20)28-31-26-13-10-24(30)16-27(26)33(28)18-19-14-15-32(17-19)29(34)23-6-7-23/h2-5,8-13,16,19,23H,6-7,14-15,17-18H2,1H3
InChIKeyMSMXSLXXKFVELV-UHFFFAOYSA-N
MW530.47 g/mol
LogP6.40
Rot. Bonds6

About [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone

[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 77147673) has the molecular formula C29H28BrN3O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID77147673
Molecular FormulaC29H28BrN3O2
Molecular Weight530.47 g/mol
Exact Mass529.14
IUPAC Name[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCOc1ccc(-c2ccc(-c3nc4ccc(Br)cc4n3CC3CCN(C(=O)C4CC4)C3)cc2)cc1
InChIInChI=1S/C29H28BrN3O2/c1-35-25-11-8-21(9-12-25)20-2-4-22(5-3-20)28-31-26-13-10-24(30)16-27(26)33(28)18-19-14-15-32(17-19)29(34)23-6-7-23/h2-5,8-13,16,19,23H,6-7,14-15,17-18H2,1H3
InChIKeyMSMXSLXXKFVELV-UHFFFAOYSA-N
XLogP6.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-[[6-bromo-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579994
3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]benzimidazole-5-carboxylic acid
CID 66579520
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-bromobenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579551
cyclopropyl-[(3R)-3-[[2-[4-(1H-indol-5-yl)phenyl]-6-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579534
[(3R)-3-[[7-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579362
cyclopropyl-[(3S)-3-[[6-fluoro-2-[4-(4-fluorophenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579825
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-6-methylpyrimidin-4-one
CID 57415528
cyclopropyl-[(3S)-3-[[2-[4-(4-methoxyphenyl)phenyl]-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 66579696
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-methoxybenzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66580204
[(3R)-3-[[2-(4-bromophenyl)-6-methylimidazo[4,5-b]pyridin-3-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 123440872
[(3R)-3-[[5-bromo-6-fluoro-2-(4-phenylphenyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 66579603
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(4-methoxyphenyl)phenyl]-N-methylbenzimidazole-4-carboxamide
CID 77148295

Frequently Asked Questions

What is the IUPAC name of [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone (CID 77147673) is [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is COc1ccc(-c2ccc(-c3nc4ccc(Br)cc4n3CC3CCN(C(=O)C4CC4)C3)cc2)cc1.
What is the InChIKey of [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is MSMXSLXXKFVELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN3O2/c1-35-25-11-8-21(9-12-25)20-2-4-22(5-3-20)28-31-26-13-10-24(30)16-27(26)33(28)18-19-14-15-32(17-19)29(34)23-6-7-23/h2-5,8-13,16,19,23H,6-7,14-15,17-18H2,1H3.
What are the key properties of [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone?
[3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 530.47 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-bromo-2-[4-(4-methoxyphenyl)phenyl]benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 77147673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).